============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 12 0.900 -0.456 -3.781 1.956 -99.200 -91.000 TYR 17 0.840 7.251 -2.558 -0.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA20 ARG 1 H -0.02 0.00 0.06 -0.55 8.46 7.95 1fryA20 ARG 1 HA -0.03 0.01 0.06 -0.75 4.34 3.62 1fryA20 ARG 1 HB3 -0.05 -0.24 0.16 -0.04 1.80 1.64 1fryA20 ARG 1 HG3 -0.02 0.05 0.05 -0.04 1.67 1.70 1fryA20 ARG 1 HD3 -0.02 0.03 0.01 -0.04 3.22 3.19 1fryA20 ARG 1 HB2 -0.05 0.04 -0.01 -0.04 1.90 1.84 1fryA20 ARG 1 HG2 -0.02 0.04 0.09 -0.04 1.67 1.73 1fryA20 ARG 1 HD2 -0.02 0.04 0.03 -0.04 3.22 3.23 1fryA20 GLY 2 H -0.06 0.02 -0.06 -0.55 8.43 7.78 1fryA20 GLY 2 HA2 -0.08 -0.11 0.30 -0.51 4.01 3.61 1fryA20 GLY 2 HA3 -0.05 0.22 0.37 -0.51 4.01 4.03 1fryA20 LEU 3 H -0.03 -0.44 0.09 -0.55 8.37 7.44 1fryA20 LEU 3 HA -0.01 0.44 0.87 -0.75 4.35 4.89 1fryA20 LEU 3 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.62 1fryA20 LEU 3 HG -0.01 0.18 -0.08 -0.04 1.64 1.68 1fryA20 LEU 3 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 1fryA20 LEU 3 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 1fryA20 LEU 3 HB2 -0.02 -0.12 -0.13 -0.04 1.64 1.33 1fryA20 ARG 4 H -0.02 -0.13 0.01 -0.55 8.46 7.77 1fryA20 ARG 4 HA 0.00 0.12 0.31 -0.75 4.34 4.02 1fryA20 ARG 4 HB3 -0.00 0.07 0.25 -0.04 1.80 2.08 1fryA20 ARG 4 HG3 0.01 0.04 0.04 -0.04 1.67 1.71 1fryA20 ARG 4 HD3 0.01 0.02 0.07 -0.04 3.22 3.28 1fryA20 ARG 4 HB2 -0.00 0.07 -0.40 -0.04 1.90 1.53 1fryA20 ARG 4 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1fryA20 ARG 4 HD2 0.01 -0.00 0.19 -0.04 3.22 3.38 1fryA20 ARG 5 H -0.02 -0.51 -0.27 -0.55 8.46 7.12 1fryA20 ARG 5 HA -0.01 0.19 0.13 -0.75 4.34 3.89 1fryA20 ARG 5 HB3 -0.01 -0.02 -0.24 -0.04 1.80 1.49 1fryA20 ARG 5 HG3 -0.00 0.04 0.01 -0.04 1.67 1.67 1fryA20 ARG 5 HD3 -0.00 -0.02 -0.10 -0.04 3.22 3.06 1fryA20 ARG 5 HB2 -0.00 0.34 0.08 -0.04 1.90 2.28 1fryA20 ARG 5 HG2 -0.01 -0.04 -0.31 -0.04 1.67 1.27 1fryA20 ARG 5 HD2 -0.00 0.05 -0.05 -0.04 3.22 3.18 1fryA20 LEU 6 H -0.01 0.18 -0.06 -0.55 8.37 7.94 1fryA20 LEU 6 HA -0.01 0.26 0.51 -0.75 4.35 4.36 1fryA20 LEU 6 HB3 -0.01 0.09 0.12 -0.04 1.64 1.80 1fryA20 LEU 6 HG -0.01 -0.04 -0.05 -0.04 1.64 1.49 1fryA20 LEU 6 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 1fryA20 LEU 6 HD23 -0.01 0.03 0.00 -0.04 0.89 0.87 1fryA20 LEU 6 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 1fryA20 GLY 7 H -0.03 -0.38 -0.41 -0.55 8.43 7.06 1fryA20 GLY 7 HA2 -0.04 0.35 0.64 -0.51 4.01 4.46 1fryA20 GLY 7 HA3 -0.04 -0.09 0.33 -0.51 4.01 3.70 1fryA20 ARG 8 H -0.05 -0.38 0.13 -0.55 8.46 7.61 1fryA20 ARG 8 HA -0.22 0.23 0.57 -0.75 4.34 4.17 1fryA20 ARG 8 HB3 -0.01 0.09 0.16 -0.04 1.80 1.99 1fryA20 ARG 8 HG3 -0.20 0.02 0.05 -0.04 1.67 1.49 1fryA20 ARG 8 HD3 0.19 0.08 0.03 -0.04 3.22 3.47 1fryA20 ARG 8 HB2 -0.06 -0.26 0.16 -0.04 1.90 1.70 1fryA20 ARG 8 HG2 -0.09 0.10 0.06 -0.04 1.67 1.70 1fryA20 ARG 8 HD2 0.05 -0.00 0.06 -0.04 3.22 3.28 1fryA20 LYS 9 H -0.04 0.08 -0.88 -0.55 8.42 7.02 1fryA20 LYS 9 HA 0.01 0.24 0.55 -0.75 4.32 4.37 1fryA20 LYS 9 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.73 1fryA20 LYS 9 HG3 -0.01 0.06 -0.36 -0.04 1.46 1.11 1fryA20 LYS 9 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1fryA20 LYS 9 HE3 -0.01 0.09 -0.09 -0.04 2.99 2.95 1fryA20 LYS 9 HB2 -0.00 0.10 -0.14 -0.04 1.87 1.78 1fryA20 LYS 9 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1fryA20 LYS 9 HD2 0.00 0.07 0.07 -0.04 1.69 1.79 1fryA20 LYS 9 HE2 -0.00 -0.05 -0.06 -0.04 2.99 2.84 1fryA20 ILE 10 H -0.02 -0.09 -0.07 -0.55 8.25 7.52 1fryA20 ILE 10 HA -0.01 0.13 0.41 -0.75 4.18 3.95 1fryA20 ILE 10 HB -0.02 -0.13 0.16 -0.04 1.89 1.86 1fryA20 ILE 10 HG13 -0.02 -0.11 0.01 -0.04 1.21 1.06 1fryA20 ILE 10 HG23 -0.01 0.03 0.03 -0.04 0.93 0.94 1fryA20 ILE 10 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85 1fryA20 ILE 10 HG12 -0.01 0.07 0.06 -0.04 1.49 1.57 1fryA20 ALA 11 H -0.03 -0.02 -0.10 -0.55 8.40 7.71 1fryA20 ALA 11 HA 0.01 0.22 0.56 -0.75 4.34 4.37 1fryA20 ALA 11 HB3 -0.02 -0.03 0.16 -0.04 1.41 1.47 1fryA20 HIS 12 H 0.06 0.01 0.09 -0.55 8.41 8.02 1fryA20 HIS 12 HA -0.04 -0.13 0.43 -0.75 4.63 4.13 1fryA20 HIS 12 HB3 -0.09 0.14 -0.03 -0.04 3.20 3.17 1fryA20 HIS 12 HD2 -0.01 -0.13 0.10 -0.04 6.97 6.89 1fryA20 HIS 12 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.73 1fryA20 HIS 12 HB2 -0.05 -0.01 -0.51 -0.04 3.26 2.65 1fryA20 GLY 13 H -0.04 -0.06 0.13 -0.55 8.43 7.92 1fryA20 GLY 13 HA2 -0.85 0.01 0.36 -0.51 4.01 3.02 1fryA20 GLY 13 HA3 -0.30 0.37 0.75 -0.51 4.01 4.32 1fryA20 VAL 14 H 0.05 -0.22 -0.30 -0.55 8.24 7.23 1fryA20 VAL 14 HA 0.08 -0.07 0.66 -0.75 4.13 4.05 1fryA20 VAL 14 HB 0.02 0.52 -0.31 -0.04 2.12 2.31 1fryA20 VAL 14 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.72 1fryA20 VAL 14 HG23 0.03 0.02 -0.17 -0.04 0.95 0.80 1fryA20 LYS 15 H 0.07 -0.05 0.04 -0.55 8.42 7.92 1fryA20 LYS 15 HA 0.05 0.24 0.42 -0.75 4.32 4.27 1fryA20 LYS 15 HB3 0.06 -0.23 0.14 -0.04 1.79 1.73 1fryA20 LYS 15 HG3 0.05 0.06 -0.25 -0.04 1.46 1.28 1fryA20 LYS 15 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1fryA20 LYS 15 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 1fryA20 LYS 15 HB2 0.03 0.09 0.09 -0.04 1.87 2.04 1fryA20 LYS 15 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1fryA20 LYS 15 HD2 0.03 0.07 0.10 -0.04 1.69 1.85 1fryA20 LYS 15 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1fryA20 LYS 16 H 0.15 -0.36 -0.16 -0.55 8.42 7.50 1fryA20 LYS 16 HA 0.09 0.33 0.84 -0.75 4.32 4.82 1fryA20 LYS 16 HB3 0.12 0.10 0.02 -0.04 1.79 1.99 1fryA20 LYS 16 HG3 0.21 0.11 0.03 -0.04 1.46 1.77 1fryA20 LYS 16 HD3 0.16 -0.23 0.05 -0.04 1.68 1.61 1fryA20 LYS 16 HE3 0.22 0.08 -0.02 -0.04 2.99 3.23 1fryA20 LYS 16 HB2 0.22 0.08 -0.07 -0.04 1.87 2.05 1fryA20 LYS 16 HG2 0.20 -0.39 0.13 -0.04 1.46 1.36 1fryA20 LYS 16 HD2 0.11 0.14 -0.51 -0.04 1.69 1.39 1fryA20 LYS 16 HE2 0.17 -0.05 0.01 -0.04 2.99 3.07 1fryA20 TYR 17 H 0.30 -0.40 -0.35 -0.55 8.29 7.29 1fryA20 TYR 17 HA 0.00 0.19 0.59 -0.75 4.56 4.59 1fryA20 TYR 17 HB3 0.00 0.14 0.02 -0.04 2.98 3.11 1fryA20 TYR 17 HD2 -0.01 -0.11 -0.06 -0.04 7.15 6.94 1fryA20 TYR 17 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.78 1fryA20 TYR 17 HB2 0.01 -0.54 -0.47 -0.04 3.06 2.02 1fryA20 GLY 18 H 0.17 0.08 -0.32 -0.55 8.43 7.82 1fryA20 GLY 18 HA2 0.06 0.15 0.33 -0.51 4.01 4.04 1fryA20 GLY 18 HA3 0.05 0.19 0.77 -0.51 4.01 4.52 1fryA20 PRO 19 HA 0.04 0.10 0.53 -0.51 4.44 4.60 1fryA20 PRO 19 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 1fryA20 PRO 19 HG3 0.09 0.08 0.01 -0.04 2.03 2.16 1fryA20 PRO 19 HD3 0.09 0.30 -0.58 -0.04 3.65 3.42 1fryA20 PRO 19 HB2 0.07 -0.02 0.12 -0.04 2.28 2.41 1fryA20 PRO 19 HG2 0.24 -0.04 0.12 -0.04 2.03 2.31 1fryA20 PRO 19 HD2 0.26 -0.00 -0.06 -0.04 3.68 3.84 1fryA20 THR 20 H 0.09 0.08 0.13 -0.55 8.28 8.03 1fryA20 THR 20 HA 0.00 -0.08 0.32 -0.75 4.39 3.88 1fryA20 THR 20 HB -0.07 0.03 0.29 -0.04 4.32 4.52 1fryA20 THR 20 HG23 -0.07 -0.00 0.05 -0.04 1.22 1.16 1fryA20 VAL 21 H 0.01 -0.10 0.10 -0.55 8.24 7.70 1fryA20 VAL 21 HA 0.01 0.17 0.64 -0.75 4.13 4.19 1fryA20 VAL 21 HB 0.01 -0.49 0.32 -0.04 2.12 1.92 1fryA20 VAL 21 HG13 0.02 0.01 0.19 -0.04 0.97 1.15 1fryA20 VAL 21 HG23 0.01 0.05 -0.02 -0.04 0.95 0.94 1fryA20 LEU 22 H 0.00 -0.15 0.24 -0.55 8.37 7.91 1fryA20 LEU 22 HA 0.00 -0.05 0.51 -0.75 4.35 4.06 1fryA20 LEU 22 HB3 -0.00 0.30 -0.02 -0.04 1.64 1.88 1fryA20 LEU 22 HG -0.00 0.03 0.03 -0.04 1.64 1.66 1fryA20 LEU 22 HD13 -0.00 -0.02 0.09 -0.04 0.93 0.95 1fryA20 LEU 22 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1fryA20 LEU 22 HB2 -0.00 -0.05 -0.17 -0.04 1.64 1.38 1fryA20 ARG 23 H -0.00 0.13 0.14 -0.55 8.46 8.17 1fryA20 ARG 23 HA -0.00 0.00 0.32 -0.75 4.34 3.91 1fryA20 ARG 23 HB3 -0.00 -0.03 0.22 -0.04 1.80 1.95 1fryA20 ARG 23 HG3 -0.00 0.05 -0.05 -0.04 1.67 1.62 1fryA20 ARG 23 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.22 1fryA20 ARG 23 HB2 -0.00 0.30 -0.25 -0.04 1.90 1.90 1fryA20 ARG 23 HG2 -0.00 -0.09 0.05 -0.04 1.67 1.58 1fryA20 ARG 23 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 1fryA20 ILE 24 H 0.00 -0.44 -1.08 -0.55 8.25 6.18 1fryA20 ILE 24 HA 0.00 0.14 0.58 -0.75 4.18 4.14 1fryA20 ILE 24 HB 0.01 -0.08 -0.08 -0.04 1.89 1.69 1fryA20 ILE 24 HG13 0.00 -0.74 -0.33 -0.04 1.21 0.11 1fryA20 ILE 24 HG23 0.00 0.08 -0.03 -0.04 0.93 0.95 1fryA20 ILE 24 HD13 0.01 0.08 0.10 -0.04 0.88 1.03 1fryA20 ILE 24 HG12 0.00 0.52 -0.12 -0.04 1.49 1.85 1fryA20 ILE 25 H 0.01 0.00 0.03 -0.55 8.25 7.74 1fryA20 ILE 25 HA 0.01 0.36 0.94 -0.75 4.18 4.73 1fryA20 ILE 25 HB 0.01 -0.34 0.15 -0.04 1.89 1.67 1fryA20 ILE 25 HG13 0.01 -0.05 0.16 -0.04 1.21 1.29 1fryA20 ILE 25 HG23 0.01 0.04 0.09 -0.04 0.93 1.03 1fryA20 ILE 25 HD13 0.02 0.07 0.02 -0.04 0.88 0.94 1fryA20 ILE 25 HG12 0.01 -0.02 -0.19 -0.04 1.49 1.25 1fryA20 ARG 26 H 0.00 -0.15 0.18 -0.55 8.46 7.94 1fryA20 ARG 26 HA 0.00 -0.04 0.42 -0.75 4.34 3.97 1fryA20 ARG 26 HB3 0.00 0.04 0.16 -0.04 1.80 1.96 1fryA20 ARG 26 HG3 0.00 0.22 -0.40 -0.04 1.67 1.44 1fryA20 ARG 26 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1fryA20 ARG 26 HB2 0.00 0.20 0.05 -0.04 1.90 2.10 1fryA20 ARG 26 HG2 0.00 -0.37 -0.37 -0.04 1.67 0.90 1fryA20 ARG 26 HD2 0.00 -0.03 0.10 -0.04 3.22 3.24 1fryA20 ILE 27 H 0.01 -0.30 -0.85 -0.55 8.25 6.56 1fryA20 ILE 27 HA 0.00 0.27 0.96 -0.75 4.18 4.66 1fryA20 ILE 27 HB 0.01 -0.14 0.11 -0.04 1.89 1.82 1fryA20 ILE 27 HG13 0.00 0.07 -0.34 -0.04 1.21 0.91 1fryA20 ILE 27 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 1fryA20 ILE 27 HD13 0.00 -0.09 0.09 -0.04 0.88 0.84 1fryA20 ILE 27 HG12 0.00 -0.05 0.01 -0.04 1.49 1.41 1fryA20 ALA 28 H 0.01 0.00 0.11 -0.55 8.40 7.97 1fryA20 ALA 28 HA 0.01 0.12 0.35 -0.75 4.34 4.07 1fryA20 ALA 28 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 1fryA20 GLY 29 H 0.01 -0.01 -0.16 -0.55 8.43 7.72 1fryA20 GLY 29 HA2 0.01 0.17 0.14 -0.51 4.01 3.82 1fryA20 GLY 29 HA3 0.01 0.04 0.12 -0.51 4.01 3.66